GENERAL INFO

Title: 000223020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -973.350095653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1075 6.9061 0.4853 7.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3203 -117.8464 -109.4626 -11.9528 -5.6583 2.1983

JOB |

Energies

Energy Value Units
SCF Done: -973.350052857 Eh
Zero-point correction 0.291678 Eh
Thermal correction to Energy 0.312001 Eh
Thermal correction to Enthalpy 0.312945 Eh
Thermal correction to Gibbs Free Energy 0.240832 Eh
Sum of electronic and zero-point Energies -973.058375 Eh
Sum of electronic and thermal Energies -973.038052 Eh
Sum of electronic and thermal Enthalpies -973.037108 Eh
Sum of electronic and thermal Free Energies -973.109221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3843 -6.7655 0.9586 7.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0693 -116.0275 -110.5261 -11.0815 7.1493 -1.0974

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